2-(Phenylthio)aniline

Introduction

CAS No. :	1134-94-7	MDL No. :	MFCD00190139
Formula :	C12H11NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGBISJKLNVVJGD-UHFFFAOYSA-N
M.W :	201.29	Pubchem ID :	365393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.41
TPSA :	51.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	3.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.0944 mg/ml ; 0.000469 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0647 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00429 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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